forked from lijiext/lammps
51 lines
1.3 KiB
Groff
51 lines
1.3 KiB
Groff
LAMMPS (18 Jan 2011)
|
|
# REAX potential for Nitroamines system
|
|
# .....
|
|
|
|
units real
|
|
|
|
atom_style charge
|
|
read_data data.AB
|
|
orthogonal box = (0 0 0) to (25 25 25)
|
|
1 by 2 by 2 processor grid
|
|
104 atoms
|
|
|
|
pair_style reax/c lmp_control
|
|
pair_coeff * * ffield.reax.AB 1 4 3
|
|
|
|
neighbor 2 bin
|
|
neigh_modify every 10 delay 0 check no
|
|
|
|
fix 1 all nve
|
|
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
|
|
fix 3 all temp/berendsen 500.0 500.0 100.0
|
|
|
|
timestep 0.25
|
|
|
|
dump 1 all atom 30 dump.reax.ab
|
|
|
|
run 3000
|
|
Memory usage per processor = 3.13024 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 0 -8505.1809 0 -8505.1809 -670.77434
|
|
3000 554.67987 -8433.2315 0 -8262.9318 274.36558
|
|
Loop time of 46.2095 on 4 procs for 3000 steps with 104 atoms
|
|
|
|
Pair time (%) = 27.0956 (58.6364)
|
|
Neigh time (%) = 0.034441 (0.0745323)
|
|
Comm time (%) = 1.26853 (2.74517)
|
|
Outpt time (%) = 0.0193296 (0.0418304)
|
|
Other time (%) = 17.7916 (38.502)
|
|
|
|
Nlocal: 26 ave 34 max 14 min
|
|
Histogram: 1 0 0 0 0 1 0 0 0 2
|
|
Nghost: 418 ave 449 max 369 min
|
|
Histogram: 1 0 0 0 0 1 0 0 1 1
|
|
Neighs: 857.75 ave 1158 max 469 min
|
|
Histogram: 1 0 0 0 1 0 0 0 1 1
|
|
|
|
Total # of neighbors = 3431
|
|
Ave neighs/atom = 32.9904
|
|
Neighbor list builds = 300
|
|
Dangerous builds = 0
|